1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H23N3O8 — CID 3671037

IUPAC1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(C2NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C3C(=O)NC(=O)C23)c(OC)c1C
InChIInChI=1S/C23H23N3O8/c1-11-15(33-2)9-8-14(19(11)34-3)18-16-17(21(28)24-20(16)27)23(25-18,22(29)30)10-12-4-6-13(7-5-12)26(31)32/h4-9,16-18,25H,10H2,1-3H3,(H,29,30)(H,24,27,28)
InChIKeyFFLPAYWAACXDIN-UHFFFAOYSA-N
MW469.45 g/mol
LogP1.52
Rot. Bonds7

About 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3671037) has the molecular formula C23H23N3O8 and a molecular weight of 469.45 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3671037
Molecular FormulaC23H23N3O8
Molecular Weight469.45 g/mol
Exact Mass469.15
IUPAC Name1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOc1ccc(C2NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C3C(=O)NC(=O)C23)c(OC)c1C
InChIInChI=1S/C23H23N3O8/c1-11-15(33-2)9-8-14(19(11)34-3)18-16-17(21(28)24-20(16)27)23(25-18,22(29)30)10-12-4-6-13(7-5-12)26(31)32/h4-9,16-18,25H,10H2,1-3H3,(H,29,30)(H,24,27,28)
InChIKeyFFLPAYWAACXDIN-UHFFFAOYSA-N
XLogP1.52
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3671037) is 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(C2NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C3C(=O)NC(=O)C23)c(OC)c1C.
What is the InChIKey of 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is FFLPAYWAACXDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O8/c1-11-15(33-2)9-8-14(19(11)34-3)18-16-17(21(28)24-20(16)27)23(25-18,22(29)30)10-12-4-6-13(7-5-12)26(31)32/h4-9,16-18,25H,10H2,1-3H3,(H,29,30)(H,24,27,28).
What are the key properties of 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 469.45 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-3-methylphenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3671037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).